4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase ID: 170900
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1cccc2c1c(n[nH]c2=O)C
• Canonical SMILES: O=c1[nH]nc(c2c1cccc2)C
• InChI: InChI=1S/C9H8N2O/c1-6-7-4-2-3-5-8(7)9(12)11-10-6/h2-5H,1H3,(H,11,12)
• InChIKey: QRNVHFPDZAZUGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-methyl-2H-phthalazin-1-one
• Synonyms: 4-Methyl-1-phthalazinol; 4-Methyl-1-phthalazinone; NSC 116342; Hydroxy-4-methylphthalazine; 4-methyl-1(2H)-phthalazinone

Database IDs

• CAS Number: 5004-48-8
• MDL Number: MFCD00234527
• PubChem SID: 164226810
• PubChem CID: 21103

CALCULATED PROPERTIES

• Acid pKa: 11.082677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.835033
• LogD (pH = 7.4): 0.8349542
• Log P: 0.8350341
• Molar Refractivity: 45.9963 cm^3
• Polarizability: 16.828882 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 223-224°C

Safety Information

• Storage Condition: -20°C Freezer